(1S)-7-(cyclopropylmethoxy)-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C25H28N2O3 — CID 139399322

IUPAC(1S)-7-(cyclopropylmethoxy)-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1cc2c(cc1OCC1CC1)[C@H](CCc1c[nH]c3ccccc13)N(C=O)CC2
InChIInChI=1S/C25H28N2O3/c1-29-24-12-18-10-11-27(16-28)23(21(18)13-25(24)30-15-17-6-7-17)9-8-19-14-26-22-5-3-2-4-20(19)22/h2-5,12-14,16-17,23,26H,6-11,15H2,1H3/t23-/m0/s1
InChIKeyDMBZGHQUZZUZGW-QHCPKHFHSA-N
MW404.51 g/mol
LogP4.65
Rot. Bonds8

About (1S)-7-(cyclopropylmethoxy)-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

(1S)-7-(cyclopropylmethoxy)-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 139399322) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is (1S)-7-(cyclopropylmethoxy)-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name(1S)-7-(cyclopropylmethoxy)-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID139399322
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name(1S)-7-(cyclopropylmethoxy)-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1cc2c(cc1OCC1CC1)[C@H](CCc1c[nH]c3ccccc13)N(C=O)CC2
InChIInChI=1S/C25H28N2O3/c1-29-24-12-18-10-11-27(16-28)23(21(18)13-25(24)30-15-17-6-7-17)9-8-19-14-26-22-5-3-2-4-20(19)22/h2-5,12-14,16-17,23,26H,6-11,15H2,1H3/t23-/m0/s1
InChIKeyDMBZGHQUZZUZGW-QHCPKHFHSA-N
XLogP4.65
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-7-(cyclopropylmethoxy)-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of (1S)-7-(cyclopropylmethoxy)-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 139399322) is (1S)-7-(cyclopropylmethoxy)-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for (1S)-7-(cyclopropylmethoxy)-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for (1S)-7-(cyclopropylmethoxy)-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is COc1cc2c(cc1OCC1CC1)[C@H](CCc1c[nH]c3ccccc13)N(C=O)CC2.
What is the InChIKey of (1S)-7-(cyclopropylmethoxy)-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is DMBZGHQUZZUZGW-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-29-24-12-18-10-11-27(16-28)23(21(18)13-25(24)30-15-17-6-7-17)9-8-19-14-26-22-5-3-2-4-20(19)22/h2-5,12-14,16-17,23,26H,6-11,15H2,1H3/t23-/m0/s1.
What are the key properties of (1S)-7-(cyclopropylmethoxy)-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
(1S)-7-(cyclopropylmethoxy)-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 404.51 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-(cyclopropylmethoxy)-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 139399322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).